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PrGa(H4Ru)2

Alexandria ALEX

Alex-ID: agm007449344 · 空间群: C2/m (#12)

基础信息

化学式
PrGa(H4Ru)2
Alex-ID
agm007449344
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
103.22
ų
晶胞参数 a
4.6030
Å
晶胞参数 b
4.6030
Å
晶胞参数 c
6.4485
Å
α 角
69.78
°
β 角
69.78
°
γ 角
55.12
°

组成

元素组成(原子分数)
组成信息
化学式
PrGa(H4Ru)2
Pr
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-0.2856
eV/atom
校正后总能量
-55.7101
eV
原始总能量
-55.7101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0553
eV
费米能级态密度
1.0216
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_204_spg12

分解产物

GaH3Ru PrH5Ru

计算时间

2024-05-09 21:33:29.018089

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007449344).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007449344
data_agm007449344
_cell_length_a     4.60303
_cell_length_b     4.60303
_cell_length_c     6.44851
_cell_angle_alpha  69.77858
_cell_angle_beta   69.77858
_cell_angle_gamma  55.12184
_cell_volume       103.21684
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07720 0.07720 0.31748 1.00000
  H2 H 0.28274 0.28274 0.88126 1.00000
  H3 H 0.92280 0.92280 0.68252 1.00000
  H4 H 0.71726 0.71726 0.11874 1.00000
  H5 H 0.42759 0.93374 0.68095 1.00000
  H6 H 0.57241 0.06626 0.31905 1.00000
  H7 H 0.93374 0.42759 0.68095 1.00000
  H8 H 0.06626 0.57241 0.31905 1.00000
  Ru1 Ru 0.70782 0.70782 0.86122 1.00000
  Ru2 Ru 0.29218 0.29218 0.13878 1.00000
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